New PDF release: Chemical Modelling Applications and Theory, Volume 7

By M Springborg; Y Aoki

ISBN-10: 1847550754

ISBN-13: 9781847550750

ISBN-10: 1849730881

ISBN-13: 9781849730884

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Additional resources for Chemical Modelling Applications and Theory, Volume 7

Sample text

2) is not the unique phenomenological expression defining the (hyper)polarizabilities.

These approaches will be discussed in the following sections. 31–34 The functional form of the Tersoff potential is given by E¼ À ÁÃ 1 X X À ÁÂ À Á fc rij VR rij À bij VA rij 2 i j6¼i ð23Þ The potential energy of the system is constructed as a sum of individual bond energies. The interactions are truncated using a cutoff function fc(rij) of the interatomic distance rij. The expressions for the repulsive pair potential VR(rij) and the attractive pair potential VA(rij) have been taken from the original Tersoff potential, but the bond order term bij modulating the strength of the attractive potential contribution is expressed by a neural network.

Stat. sol. (b), 2000, 217, 23. M. I. Baskes, Phys. Rev. B, 1992, 46, 2727. S. M. Foiles, M. I. Baskes and M. S. Daw, Phys. Rev. B, 1986, 33, 7983. M. S. Daw and M. I. Baskes, Phys. Rev. B, 1984, 29, 6443. M. S. Daw, S. M. Foiles and M. I. Baskes, Mater. Sci. , 1993, 9, 251. J. C. Slater and G. F. Koster, Phys. , 1954, 94, 1498. A. P. Sutton, M. W. Finnis, D. G. Pettifor and Y. Ohta, J. Phys. C. , 1988, 21, 35. C. M. Goringe, D. R. Bowler and E. Hernandez, Rep. Prog. , 1997, 60, 1447. L. Colombo, Comp.

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Chemical Modelling Applications and Theory, Volume 7 by M Springborg; Y Aoki


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